PC-Compounds ::= {
{
id {
id cid 11979663
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225
},
element {
cl,
cl,
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
23,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
58,
58,
58,
59,
59,
60,
60,
61,
62,
62,
63,
65,
65,
65,
66,
66,
68,
68,
68,
69,
69,
69,
70,
70,
71,
71,
73,
73,
74,
74,
74,
75,
75,
76,
76,
76,
77,
78,
79,
79,
80,
80,
81,
82,
82,
83,
83,
85,
85,
86,
87,
88,
88,
89,
90,
90,
91,
91,
92,
92,
92,
93,
93,
93,
94,
94,
94,
95,
95,
96,
97,
98,
99,
100,
100,
101,
101,
102,
102,
103,
103,
103,
105,
105,
108,
108,
109,
109,
111,
111,
112,
112,
112,
114,
114,
114,
115,
115,
116,
116,
116,
117,
118,
118,
120,
120,
120,
121,
122,
122,
124,
124,
124,
125,
125,
125,
126,
126,
128,
128,
128
},
aid2 {
87,
89,
67,
51,
52,
51,
54,
61,
62,
49,
154,
57,
76,
56,
164,
61,
75,
60,
166,
64,
71,
173,
72,
174,
72,
77,
83,
78,
85,
84,
86,
95,
199,
100,
201,
104,
106,
107,
110,
113,
119,
222,
121,
223,
123,
224,
123,
127,
225,
44,
48,
53,
47,
148,
149,
63,
68,
69,
70,
73,
165,
82,
86,
178,
84,
92,
179,
91,
106,
192,
102,
104,
195,
101,
113,
196,
107,
114,
202,
112,
128,
208,
110,
209,
210,
45,
46,
129,
46,
130,
131,
132,
133,
49,
50,
58,
55,
57,
52,
134,
51,
135,
136,
137,
65,
138,
59,
139,
56,
61,
140,
64,
66,
60,
141,
63,
142,
143,
144,
64,
72,
62,
145,
146,
71,
147,
67,
150,
151,
152,
67,
153,
70,
155,
156,
73,
157,
158,
74,
159,
160,
161,
162,
163,
167,
168,
169,
77,
78,
170,
171,
172,
79,
80,
81,
175,
81,
176,
82,
84,
177,
87,
88,
89,
90,
91,
96,
97,
180,
98,
99,
181,
103,
182,
104,
105,
183,
95,
96,
97,
98,
99,
100,
101,
184,
185,
186,
188,
189,
102,
187,
106,
190,
107,
191,
110,
193,
194,
108,
109,
111,
197,
118,
198,
115,
119,
113,
116,
200,
117,
123,
203,
117,
121,
120,
204,
205,
122,
119,
206,
124,
125,
207,
126,
127,
211,
212,
213,
214,
215,
216,
217,
127,
218,
219,
220,
221
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 47,
above 33,
top 49,
bottom 50,
below 58,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 7,
top 47,
bottom 52,
below 134,
parity any,
type tetrahedral
},
tetrahedral {
center 51,
above 4,
top 5,
bottom 50,
below 137,
parity any,
type tetrahedral
},
tetrahedral {
center 52,
above 4,
top 49,
bottom 65,
below 138,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 5,
top 56,
bottom 61,
below 140,
parity any,
type tetrahedral
},
tetrahedral {
center 56,
above 9,
top 54,
bottom 60,
below 141,
parity any,
type tetrahedral
},
tetrahedral {
center 60,
above 11,
top 56,
bottom 62,
below 145,
parity any,
type tetrahedral
},
tetrahedral {
center 61,
above 6,
top 10,
bottom 54,
below 146,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 6,
top 60,
bottom 71,
below 147,
parity any,
type tetrahedral
},
tetrahedral {
center 70,
above 35,
top 68,
bottom 74,
below 159,
parity any,
type tetrahedral
},
tetrahedral {
center 82,
above 36,
top 81,
bottom 84,
below 177,
parity any,
type tetrahedral
},
tetrahedral {
center 91,
above 38,
top 103,
bottom 86,
below 182,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 37,
top 104,
bottom 105,
below 183,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 95,
above 20,
top 101,
bottom 93,
below 184,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 100,
above 21,
top 102,
bottom 94,
below 187,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 101,
above 40,
top 95,
bottom 106,
below 190,
parity any,
type tetrahedral
},
tetrahedral {
center 102,
above 39,
top 100,
bottom 107,
below 191,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 112,
above 42,
top 113,
bottom 116,
below 200,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 114,
above 41,
top 117,
bottom 123,
below 203,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225
},
conformers {
{
x {
{ 83312, 10, -4 },
{ 117106, 10, -4 },
{ 67303, 10, -4 },
{ 109292, 10, -4 },
{ 100632, 10, -4 },
{ 83311, 10, -4 },
{ 100632, 10, -4 },
{ 84624, 10, -4 },
{ 83311, 10, -4 },
{ 100632, 10, -4 },
{ 65991, 10, -4 },
{ 102108, 10, -4 },
{ 57331, 10, -4 },
{ 128604, 10, -4 },
{ 119886, 10, -4 },
{ 83311, 10, -4 },
{ 117953, 10, -4 },
{ 109305, 10, -4 },
{ 83312, 10, -4 },
{ 39011, 10, -4 },
{ 158329, 10, -4 },
{ 143961, 10, -4 },
{ 57331, 10, -4 },
{ 169914, 10, -4 },
{ 88794, 10, -4 },
{ 48671, 10, -4 },
{ 126613, 10, -4 },
{ 135273, 10, -4 },
{ 140393, 10, -4 },
{ 137178, 10, -4 },
{ 169914, 10, -4 },
{ 102223, 10, -4 },
{ 86972, 10, -4 },
{ 67303, 10, -4 },
{ 49982, 10, -4 },
{ 91972, 10, -4 },
{ 117953, 10, -4 },
{ 65991, 10, -4 },
{ 143933, 10, -4 },
{ 4001, 10, -3 },
{ 161254, 10, -4 },
{ 3135, 10, -3 },
{ 76546, 10, -4 },
{ 102108, 10, -4 },
{ 97008, 10, -4 },
{ 107007, 10, -4 },
{ 91972, 10, -4 },
{ 93284, 10, -4 },
{ 100632, 10, -4 },
{ 91972, 10, -4 },
{ 100632, 10, -4 },
{ 109292, 10, -4 },
{ 111284, 10, -4 },
{ 91972, 10, -4 },
{ 93284, 10, -4 },
{ 83311, 10, -4 },
{ 84624, 10, -4 },
{ 81972, 10, -4 },
{ 111284, 10, -4 },
{ 74651, 10, -4 },
{ 91972, 10, -4 },
{ 74651, 10, -4 },
{ 75963, 10, -4 },
{ 102223, 10, -4 },
{ 117953, 10, -4 },
{ 84624, 10, -4 },
{ 75963, 10, -4 },
{ 58643, 10, -4 },
{ 67303, 10, -4 },
{ 49982, 10, -4 },
{ 65991, 10, -4 },
{ 119925, 10, -4 },
{ 58643, 10, -4 },
{ 41322, 10, -4 },
{ 100632, 10, -4 },
{ 75963, 10, -4 },
{ 91972, 10, -4 },
{ 109292, 10, -4 },
{ 91972, 10, -4 },
{ 109292, 10, -4 },
{ 100632, 10, -4 },
{ 100632, 10, -4 },
{ 74651, 10, -4 },
{ 109292, 10, -4 },
{ 126613, 10, -4 },
{ 83312, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 126613, 10, -4 },
{ 135273, 10, -4 },
{ 74651, 10, -4 },
{ 126613, 10, -4 },
{ 57331, 10, -4 },
{ 143933, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 135273, 10, -4 },
{ 143933, 10, -4 },
{ 152594, 10, -4 },
{ 48671, 10, -4 },
{ 152594, 10, -4 },
{ 72063, 10, -4 },
{ 135273, 10, -4 },
{ 126613, 10, -4 },
{ 57331, 10, -4 },
{ 161254, 10, -4 },
{ 135273, 10, -4 },
{ 117953, 10, -4 },
{ 79134, 10, -4 },
{ 135273, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 152594, 10, -4 },
{ 143934, 10, -4 },
{ 2269, 10, -3 },
{ 152594, 10, -4 },
{ 117953, 10, -4 },
{ 126613, 10, -4 },
{ 1403, 10, -3 },
{ 143934, 10, -4 },
{ 161254, 10, -4 },
{ 142945, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 152594, 10, -4 },
{ 161254, 10, -4 },
{ 2269, 10, -3 },
{ 96138, 10, -4 },
{ 91206, 10, -4 },
{ 9586, 10, -3 },
{ 108013, 10, -4 },
{ 112857, 10, -4 },
{ 106001, 10, -4 },
{ 89851, 10, -4 },
{ 85866, 10, -4 },
{ 95263, 10, -4 },
{ 114662, 10, -4 },
{ 116641, 10, -4 },
{ 91972, 10, -4 },
{ 77942, 10, -4 },
{ 81972, 10, -4 },
{ 75772, 10, -4 },
{ 81972, 10, -4 },
{ 69282, 10, -4 },
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aromatic
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},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 361, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 34
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 21
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 17
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFF000600000000000000000018000000000000003C68
D1830000000000815400001F02100800000DBEF1982F32CE83C006008802A5D658008208002525
400888818FCFC81F773FCFF7FBB779AAE7F615DFF9C7FFFDFFDEA8000328041A58005000065008
34B000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,18R,22S,28R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyl-
tetrahydropyran-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]o
xy-22-(2-amino-2-oxo-ethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)
-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-2
1,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]
pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-4
0-carboxylic
acid;1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinol
ine-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,18R,22S,28R)-48-[[3-[(4-amino-5-hydroxy-4,6-dimethy
l-2-oxanyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-22-(2-amino-2-ox
oethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methyla
mino)-1-oxopentyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pen
tazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(
48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic
acid;1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quin
olinecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,18R,22S,28R)-48-
[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl
)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydrox
y-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pen
taoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39<
/SUP>]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadec
aene-40-carboxylic
acid;1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoli
ne-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,18R,22S,28R)-48-[3-(4-amino-5-hydroxy-4,6-dimethylo
xan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoeth
yl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino
)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoct
acyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,1
1,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic
acid;1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoli
ne-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,18R,22S,28R)-48-[3-(4-azanyl-4,6-dimethyl-5-oxidany
l-oxan-2-yl)oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-22-(2-azanyl-
2-oxidanylidene-ethyl)-5,15-bis(chloranyl)-19-[[(2R)-4-methyl-2-(methylamino)p
entanoyl]amino]-2,18,32,35,37-pentakis(oxidanyl)-20,23,26,42,44-pentakis(oxida
nylidene)-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12
.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,3
7,46,49-pentadecaene-40-carboxylic
acid;1-cyclopropyl-6-fluoranyl-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxidany
lidene-quinoline-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,18R,22S,28R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyl-
tetrahydropyran-2-yl)oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-22-
(2-amino-2-keto-ethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44
-pentaketo-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-7,13-dioxa-21,24
,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pent
aconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-ca
rboxylic
acid;1-cyclopropyl-6-fluoro-4-keto-8-methoxy-7-(3-methylpiperazino)quinoline-
3-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C66H75Cl2N9O24.C19H22FN3O4/c1-23(2)12-34(71-5)58(
88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)
53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39
)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(3
0)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;1-10-8-
22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h
6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H
3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);7,
9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t24?,34-,35+,42?,44?,46-,47?,48?,49?,50+,51-,
52-,53?,54?,56?,57?,65?,66?;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XTCNJBBIUPXIDR-UAPDQNBMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1822.5896340"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C85H97Cl2FN12O28"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1824.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.CC1C
(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7
C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)
O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.CC1C
(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H](C(C(=O)N[C@H](C(=O)NC5
C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)[C@H]([C@@H](C1=CC(=C(O4
)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 613, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1822.5896340"
}
},
count {
heavy-atom 128,
atom-chiral 19,
atom-chiral-def 6,
atom-chiral-undef 13,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}